benzofenap_CONF50_octanol

Title:	benzofenap_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377331
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF50_octanol
Cl	-1.033381	1.330526	-3.006265
Cl	-3.824114	3.619662	1.018450
O	3.435364	-1.474022	0.107713
O	0.479820	-0.811575	-1.363046
O	1.538804	-1.350942	1.981171
N	4.221473	0.634519	0.159383
N	3.894067	1.929161	-0.029201
C	2.100142	0.617632	-0.418986
C	3.195787	-0.185134	-0.073426
C	2.626926	1.941910	-0.352653
C	0.758132	0.233594	-0.802160
C	-0.349747	1.162965	-0.413002
C	1.947393	3.230520	-0.659661
C	2.417263	-2.451682	0.081740
C	5.554287	0.259769	0.566561
C	-1.286918	1.649676	-1.320679
C	-2.379772	2.425551	-0.928976
C	-0.501668	1.462835	0.933242
C	1.346125	-2.184110	1.121881
C	0.084527	-2.947944	1.037758
C	-2.492161	2.675047	0.441878
C	-1.578067	2.211224	1.370024
C	-3.393775	2.973480	-1.882787
C	-0.998021	-2.549449	1.824770
C	-0.070484	-4.040956	0.187373
C	-2.364667	-4.316905	0.899904
C	-2.203207	-3.219052	1.747397
C	-1.277321	-4.718653	0.128098
C	-3.670561	-5.046162	0.841003
H	2.685559	4.029148	-0.724910
H	1.411793	3.189326	-1.608429
H	1.226512	3.506314	0.110943
H	1.997776	-2.549971	-0.918417
H	2.916431	-3.393504	0.324630
H	6.107683	1.172716	0.763995
H	5.531186	-0.338206	1.476168
H	6.065260	-0.299056	-0.216372
H	0.221722	1.100782	1.651882
H	-1.699169	2.431044	2.421610
H	-3.183681	2.705045	-2.913152
H	-4.390908	2.601157	-1.644074
H	-3.433347	4.062087	-1.827409
H	-0.904391	-1.699449	2.488119
H	0.744995	-4.382338	-0.437368
H	-3.037271	-2.883762	2.352303
H	-1.376773	-5.567906	-0.536644
H	-3.740058	-5.680331	-0.041923
H	-3.795776	-5.687238	1.716627
H	-4.513328	-4.354473	0.830001

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.734168
Cl2	C21	1.731713
O3	C14	1.411745
O3	C9	1.323420
O4	C11	1.218371
O5	C19	1.212301
N6	N7	1.348650
N6	C15	1.443130
N6	C9	1.333440
N7	C10	1.307834
C8	C11	1.447515
C8	C10	1.426749
C8	C9	1.401529
C10	C13	1.488803
C11	C12	1.497521
C12	C18	1.387579
C12	C16	1.392499
C13	H31	1.090287
C13	H30	1.089474
C13	H32	1.090671
C14	H33	1.089011
C14	H34	1.093249
C14	C19	1.516847
C15	H35	1.085679
C15	H36	1.088803
C15	H37	1.089203
C16	C17	1.396332
C17	C21	1.397899
C17	C23	1.496056
C18	C22	1.381846
C18	H38	1.082044
C19	C20	1.477210
C20	C25	1.393506
C20	C24	1.396458
C21	C22	1.382807
C22	H39	1.081120
C23	H40	1.085287
C23	H42	1.090733
C23	H41	1.090817
C24	C27	1.380879
C24	H43	1.082265
C25	H44	1.082520
C25	C28	1.385367
C26	C27	1.396279
C26	C29	1.496878
C26	C28	1.392626
C27	H45	1.083510
C28	H46	1.083053
C29	H49	1.090326
C29	H47	1.089293
C29	H48	1.092417

Solvation input


CPCM Dielectric	-0.03254261Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09337737	Eh
Nuclear Repulsion	3125.73646057	Eh
Electronic Energy	-5231.82983794	Eh
One Electron Energy	-9104.17214266	Eh
Two Electron Energy	3872.34230471	Eh
Potential Energy	-4205.80336744	Eh
Kinetic Energy	2099.70999007	Eh
Virial Ratio	2.00304013
Dispersion correction	-0.028956862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66035	-5.98957	-0.32922
y	-18.39653	16.76313	-1.63340
z	5.81035	-5.50425	0.30610
μ [Debye]			4.30614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09337737	Eh
Final Single Point Energy	-2106.12233423
CPCM Dielectric	-0.03254261	Eh
Nuclear Repulsion	3125.73646057	Eh
Dispersion correction	-0.028956862	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License